tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate

C28H38F2N2O6S — CID 90269303

IUPACtert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESC=CCO[C@@H]1[C@H]2N=C(N(C)C(=O)OC(C)(C)C)S[C@H]2O[C@H](C(F)(F)CCc2ccc(OC)cc2)[C@H]1OCC=C
InChIInChI=1S/C28H38F2N2O6S/c1-8-16-35-21-20-24(39-25(31-20)32(6)26(33)38-27(3,4)5)37-23(22(21)36-17-9-2)28(29,30)15-14-18-10-12-19(34-7)13-11-18/h8-13,20-24H,1-2,14-17H2,3-7H3/t20-,21-,22+,23+,24-/m1/s1
InChIKeyRLBCXLWTFISQFW-URYYLNOGSA-N
MW568.68 g/mol
LogP5.47
Rot. Bonds11

About tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate

tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (PubChem CID 90269303) has the molecular formula C28H38F2N2O6S and a molecular weight of 568.68 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
PubChem CID90269303
Molecular FormulaC28H38F2N2O6S
Molecular Weight568.68 g/mol
Exact Mass568.24
IUPAC Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESC=CCO[C@@H]1[C@H]2N=C(N(C)C(=O)OC(C)(C)C)S[C@H]2O[C@H](C(F)(F)CCc2ccc(OC)cc2)[C@H]1OCC=C
InChIInChI=1S/C28H38F2N2O6S/c1-8-16-35-21-20-24(39-25(31-20)32(6)26(33)38-27(3,4)5)37-23(22(21)36-17-9-2)28(29,30)15-14-18-10-12-19(34-7)13-11-18/h8-13,20-24H,1-2,14-17H2,3-7H3/t20-,21-,22+,23+,24-/m1/s1
InChIKeyRLBCXLWTFISQFW-URYYLNOGSA-N
XLogP5.47
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (CID 90269303) is tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is C=CCO[C@@H]1[C@H]2N=C(N(C)C(=O)OC(C)(C)C)S[C@H]2O[C@H](C(F)(F)CCc2ccc(OC)cc2)[C@H]1OCC=C.
What is the InChIKey of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The InChIKey is RLBCXLWTFISQFW-URYYLNOGSA-N. The full InChI is InChI=1S/C28H38F2N2O6S/c1-8-16-35-21-20-24(39-25(31-20)32(6)26(33)38-27(3,4)5)37-23(22(21)36-17-9-2)28(29,30)15-14-18-10-12-19(34-7)13-11-18/h8-13,20-24H,1-2,14-17H2,3-7H3/t20-,21-,22+,23+,24-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate has a molecular weight of 568.68 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-[1,1-difluoro-3-(4-methoxyphenyl)propyl]-6,7-bis(prop-2-enoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90269303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).